2-Ethoxy-1-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carb

Introduction

CAS No. :	139481-72-4	MDL No. :	MFCD08436154
Formula :	C43H34N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBMKOTRJWPIKMG-UHFFFAOYSA-N
M.W :	682.77	Pubchem ID :	10312563
Synonyms :		Chemical Name :	2-Ethoxy-1-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	44
Fraction Csp3 :	0.09
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	200.59
TPSA :	107.95 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	8.94
Log Po/w (WLOGP) :	8.34
Log Po/w (MLOGP) :	6.44
Log Po/w (SILICOS-IT) :	7.0
Consensus Log Po/w :	6.94

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-9.61
Solubility :	0.000000169 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.1
Solubility :	0.0000000055 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.4
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.14

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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